Final Magnetic Moment0.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.483 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density13.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.001 | 96.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.012 | 165.9 |
TeO2 (mp-2125) | <1 1 0> | <1 1 1> | 0.013 | 295.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.033 | 192.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.041 | 106.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.056 | 135.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.064 | 192.0 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.065 | 331.9 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.078 | 74.7 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.088 | 165.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.092 | 224.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.097 | 266.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.102 | 165.9 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.105 | 160.0 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.107 | 73.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.107 | 266.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.110 | 226.3 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.115 | 331.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.116 | 192.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.119 | 165.9 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.120 | 73.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.127 | 73.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.129 | 60.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.136 | 42.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 0.141 | 129.3 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.145 | 165.9 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 0.163 | 258.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.164 | 224.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.167 | 224.0 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.176 | 55.4 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.179 | 45.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.187 | 53.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.196 | 288.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.201 | 106.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.202 | 165.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.208 | 271.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.209 | 117.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.210 | 256.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.211 | 224.0 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.215 | 105.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.230 | 286.6 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.231 | 288.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.234 | 202.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.238 | 224.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 1> | 0.243 | 221.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.243 | 256.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.250 | 85.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.252 | 21.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.252 | 224.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 1> | 0.270 | 147.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
330 | 123 | 123 | 0 | 0 | 0 |
123 | 330 | 123 | 0 | 0 | 0 |
123 | 123 | 330 | 0 | 0 | 0 |
0 | 0 | 0 | 61 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -1 | -1 | 0 | 0 | 0 |
-1 | 3.8 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 16.3 | 0 | 0 |
0 | 0 | 0 | 0 | 16.3 | 0 |
0 | 0 | 0 | 0 | 0 | 16.3 |
Shear Modulus GV78 GPa |
Bulk Modulus KV192 GPa |
Shear Modulus GR73 GPa |
Bulk Modulus KR192 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH192 GPa |
Elastic Anisotropy0.33 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Tc_pv |
Final Energy/Atom-10.6419 eV |
Corrected Energy-21.2838 eV
-21.2838 eV = -21.2838 eV (uncorrected energy)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)